GENERAL INFO

Title: /Pathway_c5c4_cat TS2C-SL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C38H42AlBrNO6
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -4796.22175989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3498 -2.7084 -5.6889 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7683 -308.1040 -311.4252 -0.0729 1.6052 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -4796.22175989 Eh
Zero-point correction 0.729635 Eh
Thermal correction to Energy 0.773621 Eh
Thermal correction to Enthalpy 0.774565 Eh
Thermal correction to Gibbs Free Energy 0.654840 Eh
Sum of electronic and zero-point Energies -4795.492125 Eh
Sum of electronic and thermal Energies -4795.448139 Eh
Sum of electronic and thermal Enthalpies -4795.447195 Eh
Sum of electronic and thermal Free Energies -4795.566920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3498 -2.7084 -5.6889 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7687 -308.1041 -311.4253 -0.0730 1.6052 -0.2312

Report data Creative Commons License
This HTML file Creative Commons License